tiafenacil_CONF15_gas

Title:	tiafenacil_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362433
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H18ClF4N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
tiafenacil_CONF15_gas
Cl	5.109647	1.782449	0.291493
S	3.718112	-1.126694	0.445543
F	0.524819	3.785303	0.196218
F	-5.595017	1.433013	0.909281
F	-5.342753	2.034362	-1.132589
F	-5.385882	-0.059775	-0.613131
O	-0.527026	0.604073	-1.863647
O	-1.016726	1.887111	2.446256
O	2.563173	-3.894562	-1.097269
O	-0.860147	-2.910050	1.954101
O	-1.586037	-1.604143	0.300656
N	-0.779328	1.363957	0.252516
N	-2.646976	0.873574	-1.091107
N	1.080018	-2.259292	-1.543839
C	0.632334	1.455583	0.358735
C	-3.456043	1.173038	-0.021635
C	-1.268170	0.914452	-0.960989
C	3.434913	-1.675107	-1.296452
C	2.795651	0.377449	0.444653
C	1.409298	0.323020	0.484389
C	-1.540293	1.616503	1.395144
C	-2.967651	1.531617	1.173339
C	1.261831	2.684886	0.291177
C	2.328908	-2.722600	-1.304373
C	3.400522	1.632803	0.358673
C	-3.142858	0.293738	-2.337781
C	2.637296	2.790158	0.306575
C	4.733677	-2.237828	-1.844687
C	-0.057757	-3.149020	-1.594214
C	-4.958395	1.140079	-0.217697
C	-0.487925	-3.678914	-0.231638
C	-1.033936	-2.609584	0.676916
C	-1.348007	-1.985266	2.921550
H	3.145004	-0.784799	-1.858375
H	0.928389	-0.637357	0.581779
H	-3.606779	1.779685	2.004244
H	-2.381755	0.420147	-3.097481
H	-4.037294	0.800903	-2.679453
H	-3.340390	-0.770027	-2.215696
H	0.175901	-4.001363	-2.234259
H	-0.874995	-2.604165	-2.063749
H	3.105183	3.762942	0.249409
H	5.508527	-1.473757	-1.832446
H	5.073755	-3.089970	-1.259587
H	4.598378	-2.577500	-2.872216
H	0.925568	-1.285404	-1.752001
H	-1.281934	-4.419793	-0.376687
H	0.333997	-4.207773	0.249637
H	-1.159405	-2.441000	3.889130
H	-2.416662	-1.805404	2.805095
H	-0.821674	-1.031751	2.867023

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.716979
S2	C19	1.764478
S2	C18	1.848109
F3	C23	1.327826
F4	C30	1.327094
F5	C30	1.335852
F6	C30	1.333703
O7	C17	1.208479
O8	C21	1.205067
O9	C24	1.212958
O10	C32	1.323512
O10	C33	1.424497
O11	C32	1.207186
N12	C21	1.395867
N12	C17	1.383335
N12	C15	1.418615
N13	C16	1.374059
N13	C17	1.385535
N13	C26	1.461610
N14	H46	1.007792
N14	C24	1.353412
N14	C29	1.445229
C15	C20	1.379189
C15	C23	1.382757
C16	C30	1.515450
C16	C22	1.339802
C18	C24	1.523336
C18	C28	1.517895
C18	H34	1.091995
C19	C25	1.396129
C19	C20	1.387990
C20	H35	1.078463
C21	C22	1.446981
C22	H36	1.077230
C23	C27	1.379574
C25	C27	1.387335
C26	H37	1.082775
C26	H39	1.088816
C26	H38	1.083500
C27	H42	1.080969
C28	H45	1.090641
C28	H43	1.088277
C28	H44	1.088182
C29	H40	1.091211
C29	C31	1.523957
C29	H41	1.088673
C31	H48	1.089437
C31	C32	1.505678
C31	H47	1.095624
C33	H49	1.086036
C33	H50	1.089925
C33	H51	1.090500

Total SCF energy

	Value	Units
Total Energy	-2533.30134533	Eh
Nuclear Repulsion	4222.93954095	Eh
Electronic Energy	-6756.24088627	Eh
One Electron Energy	-11891.34907193	Eh
Two Electron Energy	5135.10818566	Eh
Potential Energy	-5058.97031265	Eh
Kinetic Energy	2525.66896732	Eh
Virial Ratio	2.00302192
Dispersion correction	-0.036254795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.80897	-13.32845	-1.51948
y	-32.40563	32.46441	0.05878
z	-8.34639	7.47771	-0.86868
μ [Debye]			4.45132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.30134533	Eh
Final Single Point Energy	-2533.33760012
Nuclear Repulsion	4222.93954095	Eh
Dispersion correction	-0.036254795	Eh

Report data

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